3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

• ChemBase ID: 609005
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C(=O)(N(Cc1n[nH]c(c1)CCC)C)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1ccc(cc1)OCC1CCCCO1)C
• InChI: InChI=1S/C21H30N4O3/c1-3-6-17-13-18(24-23-17)14-25(2)21(26)22-16-8-10-19(11-9-16)28-15-20-7-4-5-12-27-20/h8-11,13,20H,3-7,12,14-15H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: BWMNAAKQDYMJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• IUPAC Traditional name: 3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• Synonyms: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.859013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3068895
• LogD (pH = 7.4): 3.3070288
• Log P: 3.3070307
• Molar Refractivity: 110.7625 cm^3
• Polarizability: 41.725964 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.23
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8